1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol

C17H26Cl2O2S — CID 21423824

IUPAC1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2O2S/c1-2-3-4-5-6-9-21-11-16(20)13-22-12-14-7-8-15(18)10-17(14)19/h7-8,10,16,20H,2-6,9,11-13H2,1H3
InChIKeyPSDSFRQAJUDEPQ-UHFFFAOYSA-N
MW365.37 g/mol
LogP5.57
Rot. Bonds12

About 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol

1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol (PubChem CID 21423824) has the molecular formula C17H26Cl2O2S and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol
PubChem CID21423824
Molecular FormulaC17H26Cl2O2S
Molecular Weight365.37 g/mol
Exact Mass364.10
IUPAC Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2O2S/c1-2-3-4-5-6-9-21-11-16(20)13-22-12-14-7-8-15(18)10-17(14)19/h7-8,10,16,20H,2-6,9,11-13H2,1H3
InChIKeyPSDSFRQAJUDEPQ-UHFFFAOYSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-octoxy-3-octylsulfanylpropan-2-ol
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1-(5-chloro-2-methoxyanilino)-3-hexoxypropan-2-ol
CID 60897922
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
CID 139821535
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol (CID 21423824) is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol is CCCCCCCOCC(O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol?
The InChIKey is PSDSFRQAJUDEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2O2S/c1-2-3-4-5-6-9-21-11-16(20)13-22-12-14-7-8-15(18)10-17(14)19/h7-8,10,16,20H,2-6,9,11-13H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol?
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol has a molecular weight of 365.37 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol is sourced from PubChem (CID 21423824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).